3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol
| Internal ID | 7eb3fa5a-94f9-4efc-beb3-1ac2b81cf90b |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16O3/c1-12(2)7-10(13)9-6-8(14-3)4-5-11(9)15-12/h4-6,10,13H,7H2,1-3H3 |
| InChI Key | OGDIMNNYYGBSQY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H16O3 |
| Molecular Weight | 208.25 g/mol |
| Exact Mass | 208.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 6-Methoxy-2,2-dimethylchroman-4-ol |
| 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol |
| 6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol |
| 6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-ol |
| 6-methoxy-2,2-dimethyl-4-chromanol |
| CHEBI:173602 |
| DTXSID901205264 |
| MFCD09882026 |
| AKOS015060757 |
| CS-0331474 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.7739 | 77.39% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6325 | 63.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9525 | 95.25% |
| OATP1B3 inhibitior | + | 0.9837 | 98.37% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8479 | 84.79% |
| P-glycoprotein inhibitior | - | 0.9427 | 94.27% |
| P-glycoprotein substrate | - | 0.9261 | 92.61% |
| CYP3A4 substrate | + | 0.5478 | 54.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5812 | 58.12% |
| CYP3A4 inhibition | - | 0.9078 | 90.78% |
| CYP2C9 inhibition | - | 0.8004 | 80.04% |
| CYP2C19 inhibition | + | 0.5481 | 54.81% |
| CYP2D6 inhibition | - | 0.7669 | 76.69% |
| CYP1A2 inhibition | + | 0.6759 | 67.59% |
| CYP2C8 inhibition | - | 0.7147 | 71.47% |
| CYP inhibitory promiscuity | - | 0.8476 | 84.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9113 | 91.13% |
| Carcinogenicity (trinary) | Non-required | 0.5624 | 56.24% |
| Eye corrosion | - | 0.9690 | 96.90% |
| Eye irritation | + | 0.6630 | 66.30% |
| Skin irritation | - | 0.7533 | 75.33% |
| Skin corrosion | - | 0.9438 | 94.38% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5658 | 56.58% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.7538 | 75.38% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4503 | 45.03% |
| Acute Oral Toxicity (c) | III | 0.6858 | 68.58% |
| Estrogen receptor binding | - | 0.5250 | 52.50% |
| Androgen receptor binding | - | 0.6607 | 66.07% |
| Thyroid receptor binding | - | 0.5891 | 58.91% |
| Glucocorticoid receptor binding | - | 0.8061 | 80.61% |
| Aromatase binding | - | 0.8029 | 80.29% |
| PPAR gamma | - | 0.5427 | 54.27% |
| Honey bee toxicity | - | 0.8901 | 89.01% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.4725 | 47.25% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.89% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.03% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.17% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.92% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.28% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.15% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.44% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.84% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.01% | 97.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.89% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.68% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.09% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.75% | 95.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.29% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.21% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.24% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 24252761 |
| LOTUS | LTS0002323 |
| wikiData | Q105191548 |